element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 16:18:11 -135.538525 1.106247 BFGS: 1 16:18:11 -135.665800 1.155926 BFGS: 2 16:18:11 -135.827346 1.196611 BFGS: 3 16:18:11 -135.927269 1.178843 BFGS: 4 16:18:11 -136.025977 1.136417 BFGS: 5 16:18:12 -136.125608 1.080944 BFGS: 6 16:18:12 -136.225156 1.017371 BFGS: 7 16:18:12 -136.320956 0.948082 BFGS: 8 16:18:13 -136.413002 0.875085 BFGS: 9 16:18:13 -136.500769 0.799385 BFGS: 10 16:18:13 -136.584049 0.721652 BFGS: 11 16:18:14 -136.662804 0.642351 BFGS: 12 16:18:14 -136.737074 0.577023 BFGS: 13 16:18:14 -136.806927 0.528656 BFGS: 14 16:18:14 -136.871450 0.480398 BFGS: 15 16:18:14 -136.932525 0.436685 BFGS: 16 16:18:14 -136.989372 0.409955 BFGS: 17 16:18:14 -137.042118 0.395902 BFGS: 18 16:18:14 -137.090949 0.375279 BFGS: 19 16:18:14 -137.135429 0.351600 BFGS: 20 16:18:14 -137.177780 0.316472 BFGS: 21 16:18:15 -137.217914 0.323666 BFGS: 22 16:18:15 -137.256374 0.360410 BFGS: 23 16:18:15 -137.294931 0.418711 BFGS: 24 16:18:15 -137.331848 0.481336 BFGS: 25 16:18:15 -137.364341 0.511319 BFGS: 26 16:18:15 -137.393456 0.654351 BFGS: 27 16:18:15 -137.403655 0.594327 BFGS: 28 16:18:16 -137.423485 0.557083 BFGS: 29 16:18:16 -137.440480 0.359610 BFGS: 30 16:18:16 -137.468094 0.442390 BFGS: 31 16:18:17 -137.503462 0.460555 BFGS: 32 16:18:17 -137.538662 0.450629 BFGS: 33 16:18:17 -137.569294 0.418840 BFGS: 34 16:18:18 -137.560709 0.373364 BFGS: 35 16:18:18 -137.583591 0.355545 BFGS: 36 16:18:18 -137.552056 0.398827 BFGS: 37 16:18:19 -137.567370 0.428423 BFGS: 38 16:18:19 -137.577878 0.438843 BFGS: 39 16:18:19 -137.586446 0.464208 BFGS: 40 16:18:20 -137.592917 0.466007 BFGS: 41 16:18:20 -137.598096 0.484929 BFGS: 42 16:18:20 -137.602276 0.490146 BFGS: 43 16:18:20 -137.605396 0.500495 BFGS: 44 16:18:20 -137.607317 0.506948 BFGS: 45 16:18:20 -137.608128 0.515171 BFGS: 46 16:18:20 -137.608439 0.515892 BFGS: 47 16:18:21 -137.608742 0.520911 BFGS: 48 16:18:21 -137.608980 0.520272 BFGS: 49 16:18:21 -137.610127 0.520180 BFGS: 50 16:18:21 -137.612705 0.514370 BFGS: 51 16:18:21 -137.618504 0.487805 BFGS: 52 16:18:21 -137.631378 0.434041 BFGS: 53 16:18:21 -137.653882 0.372387 BFGS: 54 16:18:21 -137.699682 0.491326 BFGS: 55 16:18:21 -137.737874 0.581896 BFGS: 56 16:18:21 -137.752049 0.240448 BFGS: 57 16:18:21 -137.758900 0.083191 BFGS: 58 16:18:21 -137.759025 0.011694 BFGS: 59 16:18:21 -137.759009 0.008029 BFGS: 60 16:18:21 -137.758997 0.001418 BFGS: 61 16:18:21 -137.758996 0.000095 BFGS: 62 16:18:22 -137.758995 0.000114 BFGS: 63 16:18:22 -137.758995 0.000039 BFGS: 64 16:18:22 -137.758995 0.000004 BFGS: 65 16:18:22 -137.758995 0.000000 BFGS: 66 16:18:23 -137.758995 0.000000 BFGS: 67 16:18:23 -137.758995 0.000000 BFGS: 68 16:18:23 -137.758995 0.000000 BFGS: 69 16:18:23 -137.758995 0.000000 BFGS: 70 16:18:23 -137.758995 0.000000 BFGS: 71 16:18:23 -137.758995 0.000000 BFGS: 72 16:18:23 -137.758995 0.000000 Minimization converged after 72 steps. Maximum force component: 9.457079167212328e-09 eV/Angstrom Maximum stress component: 2.0568775900843235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 5.05063632e-34] [7.50000000e-01 7.50000000e-01 1.28561652e-33] [7.50000000e-01 2.50000000e-01 3.21404129e-34] [2.50000000e-01 7.50000000e-01 1.28561652e-33] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [6.92607844e-01 0.00000000e+00 1.12306248e-34] [3.07392156e-01 0.00000000e+00 3.76309893e-35] [4.61761544e-33 6.92607844e-01 9.18297512e-34] [4.62017086e-33 3.07392156e-01 5.96893383e-34] [8.07392156e-01 5.00000000e-01 6.42808258e-34] [1.92607844e-01 5.00000000e-01 6.42808258e-34] [5.00000000e-01 8.07392156e-01 0.00000000e+00] [5.00000000e-01 1.92607844e-01 1.37744627e-34] [6.48527556e-01 1.48527556e-01 7.88332523e-01] [3.51472444e-01 8.51472444e-01 7.88332523e-01] [8.51472444e-01 6.48527556e-01 7.88332523e-01] [1.48527556e-01 3.51472444e-01 7.88332523e-01] [3.51472444e-01 1.48527556e-01 2.11667477e-01] [6.48527556e-01 8.51472444e-01 2.11667477e-01] [1.48527556e-01 6.48527556e-01 2.11667477e-01] [8.51472444e-01 3.51472444e-01 2.11667477e-01]] cellpar = Cell([[8.878663481794701, -6.75156251831051e-37, -4.605353418512621e-37], [1.7967126723692165e-36, 8.878663481794689, -5.286410769093679e-18], [-2.382666218823291e-36, -2.9833931607156998e-18, 4.19456640021598]]) forces = [[ 5.73770179e-26 -1.43442545e-25 -1.30112400e-24] [ 8.60655269e-26 9.25426868e-43 -1.30112400e-24] [-2.86885090e-26 -5.73770179e-26 3.41626289e-44] [ 5.73770179e-26 2.86885090e-26 -1.70813144e-44] [ 1.34791940e-61 5.73770179e-26 -2.16854000e-25] [-8.60655269e-26 8.60655269e-26 -5.12439433e-44] [ 5.73770179e-26 1.54237811e-43 -2.16854000e-25] [ 2.86885090e-26 -2.00819563e-25 1.30112400e-24] [-7.52987291e-10 4.32761535e-27 4.96339417e-30] [ 7.52987291e-10 -3.58606362e-27 2.09610693e-45] [-3.58606362e-27 -7.52987291e-10 4.48333258e-28] [ 1.43442545e-26 7.52987291e-10 -4.54951117e-28] [ 7.52987291e-10 -1.79828483e-27 2.48169709e-30] [-7.52987291e-10 7.17212724e-27 -4.23127124e-45] [ 7.17212724e-27 7.52987291e-10 -4.48333258e-28] [-7.17212724e-27 -7.52987291e-10 4.42129015e-28] [ 1.03346617e-09 1.03346617e-09 9.45707917e-09] [-1.03346617e-09 -1.03346617e-09 9.45707917e-09] [-1.03346617e-09 1.03346617e-09 9.45707917e-09] [ 1.03346617e-09 -1.03346617e-09 9.45707917e-09] [-1.03346617e-09 1.03346617e-09 -9.45707917e-09] [ 1.03346617e-09 -1.03346617e-09 -9.45707917e-09] [ 1.03346617e-09 1.03346617e-09 -9.45707917e-09] [-1.03346617e-09 -1.03346617e-09 -9.45707917e-09]] stress = [ 2.05687759e-10 2.05687759e-10 9.63533097e-11 -2.16711280e-26 1.04622331e-46 -8.04272615e-63] energy per atom = -5.643951506037079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0